Comments (2)
ParkKatrin
commented on August 11, 2024
Terei então de adicionar ai o seu resid
Entao talvez seria mais facil escrever apenas basic = universe.select_atoms("not resname SOL or not name C* or not name H*") e mais a baixo, na seleção fazer como foi feito no trabalho anterior e por algo do estilo :
acid[i].atoms.FE3.position
?
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goncalojustino
commented on August 11, 2024
Ou entao algo como:
resname FE3 and name FE
que depois dava, nos outros casos:
resname [V3/VO/VO2/VO4] and name [V3/V4/V]
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